N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 322102
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-14(2)19-12-20(27(3)26-19)22(28)23-13-15-8-10-16(11-9-15)21-24-17-6-4-5-7-18(17)25-21/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: OZNIIEJXRFISOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1229792
• LogD (pH = 7.4): 3.6958385
• Log P: 3.7132578
• Molar Refractivity: 121.3573 cm^3
• Polarizability: 43.177425 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.35
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5